2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol

C20H22N4O2 — CID 95799000

IUPAC2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
SMILESCOc1ccc(CN2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc1O
InChIInChI=1S/C20H22N4O2/c1-12-7-20-21-10-15-16-5-4-14(9-17(15)24(20)22-12)23(16)11-13-3-6-19(26-2)18(25)8-13/h3,6-8,10,14,16,25H,4-5,9,11H2,1-2H3/t14-,16+/m1/s1
InChIKeyRJNSFZRMNLKJKJ-ZBFHGGJFSA-N
MW350.42 g/mol
LogP3.01
Rot. Bonds3

About 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol

2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol (PubChem CID 95799000) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
PubChem CID95799000
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol
SMILESCOc1ccc(CN2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc1O
InChIInChI=1S/C20H22N4O2/c1-12-7-20-21-10-15-16-5-4-14(9-17(15)24(20)22-12)23(16)11-13-3-6-19(26-2)18(25)8-13/h3,6-8,10,14,16,25H,4-5,9,11H2,1-2H3/t14-,16+/m1/s1
InChIKeyRJNSFZRMNLKJKJ-ZBFHGGJFSA-N
XLogP3.01
TPSA62.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
The IUPAC name of 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol (CID 95799000) is 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol is COc1ccc(CN2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc1O.
What is the InChIKey of 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
The InChIKey is RJNSFZRMNLKJKJ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-12-7-20-21-10-15-16-5-4-14(9-17(15)24(20)22-12)23(16)11-13-3-6-19(26-2)18(25)8-13/h3,6-8,10,14,16,25H,4-5,9,11H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol?
2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol has a molecular weight of 350.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[(1S,12R)-7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl]methyl]phenol is sourced from PubChem (CID 95799000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).